The Analysis of OsC Bond and Electric Field Influence on the Properties in the Osmium Carbyne Complex OsCl3(CCH2CMe3)(PH3)2: A Theoretical Insight

In this paper, we study the effect of electric field on the dipole moment, electronic structure, and frontier orbital energy in the osmium carbyne complex OsCl3( CCH2CMe3)(PH3)(2) using MPW1PW91 quantum chemical computations. We demonstrate the nature of the chemical bond between the [OsCl3( PH3)(2)](-) and [CCH2CMe3](+) fragments through energy and charge decomposition analyses. We also estimate the percentage composition in terms of the specified groups of frontier orbitals for this complex to investigate the feature in the metal-ligand bonds. Quantum theory of atoms in molecules (QTAIM) is applied to elucidate the Os C bond in the complex. Also, the influence of external electric field on the energy, frontier orbital energies, and HOMOLUMO gap values is analyzed.